4-(aminomethylsulfanyl)-5-pyrimidin-2-ylsulfanyl-1H-pyridazin-6-one

C9H9N5OS2 — CID 143625751

IUPAC4-(aminomethylsulfanyl)-5-pyrimidin-2-ylsulfanyl-1H-pyridazin-6-one
SMILESNCSc1cn[nH]c(=O)c1Sc1ncccn1
InChIInChI=1S/C9H9N5OS2/c10-5-16-6-4-13-14-8(15)7(6)17-9-11-2-1-3-12-9/h1-4H,5,10H2,(H,14,15)
InChIKeyIKXOOJNNSORKQE-UHFFFAOYSA-N
MW267.34 g/mol
LogP0.72
Rot. Bonds4

About 4-(aminomethylsulfanyl)-5-pyrimidin-2-ylsulfanyl-1H-pyridazin-6-one

4-(aminomethylsulfanyl)-5-pyrimidin-2-ylsulfanyl-1H-pyridazin-6-one (PubChem CID 143625751) has the molecular formula C9H9N5OS2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 4-(aminomethylsulfanyl)-5-pyrimidin-2-ylsulfanyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(aminomethylsulfanyl)-5-pyrimidin-2-ylsulfanyl-1H-pyridazin-6-one
PubChem CID143625751
Molecular FormulaC9H9N5OS2
Molecular Weight267.34 g/mol
Exact Mass267.02
IUPAC Name4-(aminomethylsulfanyl)-5-pyrimidin-2-ylsulfanyl-1H-pyridazin-6-one
SMILESNCSc1cn[nH]c(=O)c1Sc1ncccn1
InChIInChI=1S/C9H9N5OS2/c10-5-16-6-4-13-14-8(15)7(6)17-9-11-2-1-3-12-9/h1-4H,5,10H2,(H,14,15)
InChIKeyIKXOOJNNSORKQE-UHFFFAOYSA-N
XLogP0.72
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethylsulfanyl)-5-pyrimidin-2-ylsulfanyl-1H-pyridazin-6-one?
The IUPAC name of 4-(aminomethylsulfanyl)-5-pyrimidin-2-ylsulfanyl-1H-pyridazin-6-one (CID 143625751) is 4-(aminomethylsulfanyl)-5-pyrimidin-2-ylsulfanyl-1H-pyridazin-6-one.
What is the SMILES notation for 4-(aminomethylsulfanyl)-5-pyrimidin-2-ylsulfanyl-1H-pyridazin-6-one?
The canonical SMILES for 4-(aminomethylsulfanyl)-5-pyrimidin-2-ylsulfanyl-1H-pyridazin-6-one is NCSc1cn[nH]c(=O)c1Sc1ncccn1.
What is the InChIKey of 4-(aminomethylsulfanyl)-5-pyrimidin-2-ylsulfanyl-1H-pyridazin-6-one?
The InChIKey is IKXOOJNNSORKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5OS2/c10-5-16-6-4-13-14-8(15)7(6)17-9-11-2-1-3-12-9/h1-4H,5,10H2,(H,14,15).
What are the key properties of 4-(aminomethylsulfanyl)-5-pyrimidin-2-ylsulfanyl-1H-pyridazin-6-one?
4-(aminomethylsulfanyl)-5-pyrimidin-2-ylsulfanyl-1H-pyridazin-6-one has a molecular weight of 267.34 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethylsulfanyl)-5-pyrimidin-2-ylsulfanyl-1H-pyridazin-6-one is sourced from PubChem (CID 143625751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).